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https://github.com/triqs/dft_tools
synced 2024-06-25 22:52:20 +02:00
plovasp: implemented csc for hk format
This commit is contained in:
Malte Schüler
parent
8f5722a98e
commit
1fc15390d6
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@ -350,7 +350,7 @@ class Poscar:
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"""
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# Convenince local function
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def readline_remove_comments():
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return f.next().split('!')[0].strip()
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return f.next().split('!')[0].split('#')[0].strip()
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# Add a slash to the path name if necessary
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if vasp_dir[-1] != '/':
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@ -145,8 +145,7 @@ class VaspConverter(ConverterTools):
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# TODO: think about multiple shell groups and how to map them on h5 structures
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assert ng == 1, "Only one group is allowed at the moment"
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#try:
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if True:
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try:
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for ig in xrange(ng):
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gr_file = self.basename + '.pg%i'%(ig + 1)
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jheader, rf = self.read_header_and_data(gr_file)
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@ -193,7 +192,7 @@ class VaspConverter(ConverterTools):
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if sh['corr']:
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corr_shells.append(pars)
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print shorbs_to_globalorbs
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# TODO: generalize this to the case of multiple shell groups
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n_corr_shells = len(corr_shells)
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@ -261,7 +260,7 @@ class VaspConverter(ConverterTools):
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rf_hk = self.read_data(f_hk)
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for isp in xrange(n_spin_blocs):
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for ik in xrange(n_k):
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print ik
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for ib in xrange(n_orbs):
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for jb in xrange(n_orbs):
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hopping[ik, isp, ib, jb] = rf_hk.next()
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@ -274,7 +273,7 @@ class VaspConverter(ConverterTools):
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# print n_orbitals
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# print [crsh['dim'] for crsh in corr_shells]
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proj_mat_csc = numpy.zeros([n_k, n_spin_blocs, sum([sh['dim'] for sh in shells]), numpy.max(n_orbitals)], numpy.complex_)
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print 'proj_mat_csc', proj_mat_csc.shape
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# TODO: implement reading from more than one projector group
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# In 'dmftproj' each ion represents a separate correlated shell.
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# In my interface a 'projected shell' includes sets of ions.
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@ -301,7 +300,7 @@ class VaspConverter(ConverterTools):
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# now save only projectors with flag 'corr' to proj_mat
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proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max([crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_)
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print 'proj_mat', proj_mat.shape
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if self.proj_or_hk == 'proj':
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for ish, sh in enumerate(p_shells):
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if sh['corr']:
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@ -313,7 +312,7 @@ class VaspConverter(ConverterTools):
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for ib in xrange(n_orbitals[ik, isp]):
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proj_mat[ik,isp,icsh,iclm,ib] = proj_mat_csc[ik,isp,ilm,ib]
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elif self.proj_or_hk == 'hk':
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print crshorbs_to_globalorbs, proj_mat.shape, shorbs_to_globalorbs
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for ish, sh in enumerate(p_shells):
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if sh['corr']:
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for ion in xrange(len(sh['ion_list'])):
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@ -322,16 +321,15 @@ class VaspConverter(ConverterTools):
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for ik in xrange(n_k):
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for iclm,ilm in enumerate(xrange(shorbs_to_globalorbs[ish][ion][0],shorbs_to_globalorbs[ish][ion][1])):
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proj_mat[ik,isp,icsh,iclm,ilm] = 1.0
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print proj_mat[0,0,0,:,:].real
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print proj_mat[0,0,1,:,:].real
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#corr_shell.pop('ion_list')
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things_to_set = ['n_shells','shells','n_corr_shells','corr_shells','n_spin_blocs','n_orbitals','n_k','SO','SP','energy_unit']
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for it in things_to_set:
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# print "%s:"%(it), locals()[it]
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setattr(self,it,locals()[it])
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#except StopIteration:
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# raise "VaspConverter: error reading %s"%self.gr_file
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except StopIteration:
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raise "VaspConverter: error reading %s"%self.gr_file
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rf.close()
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@ -98,9 +98,12 @@ class SumkDFT(object):
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things_to_read = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
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'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
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'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
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'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
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'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr','proj_or_hk']
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self.subgroup_present, self.value_read = self.read_input_from_hdf(
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subgrp=self.dft_data, things_to_read=things_to_read)
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if self.proj_or_hk == 'hk':
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self.subgroup_present, self.value_read = self.read_input_from_hdf(
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subgrp=self.dft_data, things_to_read=['proj_mat_csc'])
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if self.symm_op:
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self.symmcorr = Symmetry(hdf_file, subgroup=self.symmcorr_data)
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@ -294,6 +297,7 @@ class SumkDFT(object):
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- if shells='corr': orthonormalized projectors for correlated shells are used for the downfolding.
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- if shells='all': non-normalized projectors for all included shells are used for the downfolding.
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- if shells='csc': orthonormalized projectors for all shells are used for the downfolding. Used for H(k).
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ir : integer, optional
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Index of equivalent site in the non-correlated shell 'ish', only used if shells='all'.
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@ -316,6 +320,8 @@ class SumkDFT(object):
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raise ValueError, "downfold: provide ir if treating all shells."
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dim = self.shells[ish]['dim']
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projmat = self.proj_mat_all[ik, isp, ish, ir, 0:dim, 0:n_orb]
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elif shells == 'csc':
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projmat = self.proj_mat_csc[ik, isp, 0:n_orb, 0:n_orb]
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gf_downfolded.from_L_G_R(
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projmat, gf_to_downfold, projmat.conjugate().transpose())
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@ -346,6 +352,7 @@ class SumkDFT(object):
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- if shells='corr': orthonormalized projectors for correlated shells are used for the upfolding.
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- if shells='all': non-normalized projectors for all included shells are used for the upfolding.
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- if shells='csc': orthonormalized projectors for all shells are used for the upfolding. Used for H(k).
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ir : integer, optional
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Index of equivalent site in the non-correlated shell 'ish', only used if shells='all'.
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@ -368,6 +375,8 @@ class SumkDFT(object):
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raise ValueError, "upfold: provide ir if treating all shells."
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dim = self.shells[ish]['dim']
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projmat = self.proj_mat_all[ik, isp, ish, ir, 0:dim, 0:n_orb]
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elif shells == 'csc':
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projmat = self.proj_mat_csc[ik, isp, 0:n_orb, 0:n_orb]
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gf_upfolded.from_L_G_R(
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projmat.conjugate().transpose(), gf_to_upfold, projmat)
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@ -1840,6 +1849,15 @@ class SumkDFT(object):
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for ik in mpi.slice_array(ikarray):
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G_latt_iw = self.lattice_gf(
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ik=ik, mu=self.chemical_potential, iw_or_w="iw")
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if dm_type == 'vasp' and self.proj_or_hk == 'hk':
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# rotate the Green function into the DFT band basis
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for bname, gf in G_latt_iw:
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G_latt_rot_iw = gf.copy()
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G_latt_rot_iw << self.upfold(
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ik, 0, bname, G_latt_iw[bname], gf,shells='csc')
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G_latt_iw[bname] = G_latt_rot_iw.copy()
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for bname, gf in G_latt_iw:
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deltaN[bname][ik] = G_latt_iw[bname].density()
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